1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol

C16H16Cl2F17NO2 — CID 10722880

IUPAC1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol
SMILESOC(CCl)CN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CCl
InChIInChI=1S/C16H16Cl2F17NO2/c17-3-7(37)5-36(6-8(38)4-18)2-1-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h7-8,37-38H,1-6H2
InChIKeyGHCSAUFGIZWUHB-UHFFFAOYSA-N
MW648.18 g/mol
LogP5.89
Rot. Bonds15

About 1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol

1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol (PubChem CID 10722880) has the molecular formula C16H16Cl2F17NO2 and a molecular weight of 648.18 g/mol. Its IUPAC name is 1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol
PubChem CID10722880
Molecular FormulaC16H16Cl2F17NO2
Molecular Weight648.18 g/mol
Exact Mass647.03
IUPAC Name1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol
SMILESOC(CCl)CN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CCl
InChIInChI=1S/C16H16Cl2F17NO2/c17-3-7(37)5-36(6-8(38)4-18)2-1-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h7-8,37-38H,1-6H2
InChIKeyGHCSAUFGIZWUHB-UHFFFAOYSA-N
XLogP5.89
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.18
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol with MolForge

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Related Compounds

N,N-diethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-1-amine
CID 15016522
3-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid
CID 163324471
3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid
CID 163324470
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N,N-dimethyldecan-1-amine
CID 10051282
1-(dimethylamino)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol
CID 138396345
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol
CID 90696094
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride
CID 102384011
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-heptatriacontafluoro-20-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)icosane
CID 163324947
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane
CID 99769054
2-hydroxy-3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluorotetradecanoylsulfanyl)propanoic acid
CID 163324193
sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 175519012

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol?
The IUPAC name of 1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol (CID 10722880) is 1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol is OC(CCl)CN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CCl.
What is the InChIKey of 1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol?
The InChIKey is GHCSAUFGIZWUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2F17NO2/c17-3-7(37)5-36(6-8(38)4-18)2-1-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h7-8,37-38H,1-6H2.
What are the key properties of 1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol?
1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol has a molecular weight of 648.18 g/mol, XLogP of 5.89, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(3-chloro-2-hydroxypropyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]propan-2-ol is sourced from PubChem (CID 10722880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).