(1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine

C16H23FN2 — CID 174367307

IUPAC(1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine
SMILESCC#C[C@H](NC1=CC(C)=C[C@@H](C)[C@H]1F)N/C(C)=C\C
InChIInChI=1S/C16H23FN2/c1-6-8-15(18-13(5)7-2)19-14-10-11(3)9-12(4)16(14)17/h7,9-10,12,15-16,18-19H,1-5H3/b13-7-/t12-,15+,16-/m1/s1
InChIKeyDUUQJOKOUJDCGW-QZKLJOCISA-N
MW262.37 g/mol
LogP3.26
Rot. Bonds4

About (1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine

(1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine (PubChem CID 174367307) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is (1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine.

Molecular Properties

Compound Name(1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine
PubChem CID174367307
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name(1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine
SMILESCC#C[C@H](NC1=CC(C)=C[C@@H](C)[C@H]1F)N/C(C)=C\C
InChIInChI=1S/C16H23FN2/c1-6-8-15(18-13(5)7-2)19-14-10-11(3)9-12(4)16(14)17/h7,9-10,12,15-16,18-19H,1-5H3/b13-7-/t12-,15+,16-/m1/s1
InChIKeyDUUQJOKOUJDCGW-QZKLJOCISA-N
XLogP3.26
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-N-[(3Z,5E)-5-fluoroocta-3,5,7-trienyl]-4-propan-2-ylhepta-2,4-dien-6-yn-3-amine
CID 135269196
(2Z)-2-ethylidene-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2-methylpropyl)-1,6-dihydropyrimidine
CID 138663310
4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine
CID 139453634
1-N'-[1-[(6Z)-6-[(3Z,4Z)-3-ethylidenehepta-4,6-dienylidene]-4-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl]ethenyl]propane-1,1-diamine
CID 156075533
(3R,4Z)-N-ethyl-3-methyl-4-(2,2,2-trifluoroethylidene)-2,3-dihydro-1H-pyridin-6-amine
CID 164103160
3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine
CID 176962601
1-N-ethyl-1-N'-[(3Z)-3-propan-2-ylpenta-1,3-dien-2-yl]ethene-1,1-diamine
CID 134177612
4-Methylidene-5,6-di(propan-2-yl)-3-propyl-1,2-dihydropyrimidine
CID 145212658
ethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen
CID 176962600
4,6-Dimethyl-3-propan-2-yl-1,2-dihydropyridin-2-amine
CID 158277648

Frequently Asked Questions

What is the IUPAC name of (1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine?
The IUPAC name of (1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine (CID 174367307) is (1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine.
What is the SMILES notation for (1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine?
The canonical SMILES for (1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine is CC#C[C@H](NC1=CC(C)=C[C@@H](C)[C@H]1F)N/C(C)=C\C.
What is the InChIKey of (1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine?
The InChIKey is DUUQJOKOUJDCGW-QZKLJOCISA-N. The full InChI is InChI=1S/C16H23FN2/c1-6-8-15(18-13(5)7-2)19-14-10-11(3)9-12(4)16(14)17/h7,9-10,12,15-16,18-19H,1-5H3/b13-7-/t12-,15+,16-/m1/s1.
What are the key properties of (1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine?
(1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine has a molecular weight of 262.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-N'-[(Z)-but-2-en-2-yl]-1-N-[(5R,6R)-6-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl]but-2-yne-1,1-diamine is sourced from PubChem (CID 174367307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).