(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol

C25H31BrCl2F17N2O5P — CID 174583671

IUPAC(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol
SMILESC=C(C)C1CC=C(CO)CC1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br.O=[P@@]1(N(CCCl)CCCl)N[C@@H](OO)CCO1
InChIInChI=1S/C10H16O.C8BrF17.C7H15Cl2N2O4P/c1-8(2)10-5-3-9(7-11)4-6-10;9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26;8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h3,10-11H,1,4-7H2,2H3;;7,12H,1-6H2,(H,10,13)/t;;7-,16-/m..0/s1
InChIKeyKRSSWBBSBMXZGD-ZFGZIDNCSA-N
MW944.28 g/mol
LogP10.33
Rot. Bonds14

About (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol

(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol (PubChem CID 174583671) has the molecular formula C25H31BrCl2F17N2O5P and a molecular weight of 944.28 g/mol. Its IUPAC name is (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol.

Molecular Properties

Compound Name(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol
PubChem CID174583671
Molecular FormulaC25H31BrCl2F17N2O5P
Molecular Weight944.28 g/mol
Exact Mass942.03
IUPAC Name(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol
SMILESC=C(C)C1CC=C(CO)CC1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br.O=[P@@]1(N(CCCl)CCCl)N[C@@H](OO)CCO1
InChIInChI=1S/C10H16O.C8BrF17.C7H15Cl2N2O4P/c1-8(2)10-5-3-9(7-11)4-6-10;9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26;8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h3,10-11H,1,4-7H2,2H3;;7,12H,1-6H2,(H,10,13)/t;;7-,16-/m..0/s1
InChIKeyKRSSWBBSBMXZGD-ZFGZIDNCSA-N
XLogP10.33
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.28
LogP ≤ 510.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol?
The IUPAC name of (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol (CID 174583671) is (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol.
What is the SMILES notation for (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol?
The canonical SMILES for (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol is C=C(C)C1CC=C(CO)CC1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br.O=[P@@]1(N(CCCl)CCCl)N[C@@H](OO)CCO1.
What is the InChIKey of (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol?
The InChIKey is KRSSWBBSBMXZGD-ZFGZIDNCSA-N. The full InChI is InChI=1S/C10H16O.C8BrF17.C7H15Cl2N2O4P/c1-8(2)10-5-3-9(7-11)4-6-10;9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26;8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h3,10-11H,1,4-7H2,2H3;;7,12H,1-6H2,(H,10,13)/t;;7-,16-/m..0/s1.
What are the key properties of (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol?
(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol has a molecular weight of 944.28 g/mol, XLogP of 10.33, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol is sourced from PubChem (CID 174583671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).