(1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol

C16H23F2NO — CID 95972210

IUPAC(1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol
SMILESO[C@H](CNCC1CCCCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H23F2NO/c17-14-8-7-13(9-15(14)18)16(20)11-19-10-12-5-3-1-2-4-6-12/h7-9,12,16,19-20H,1-6,10-11H2/t16-/m1/s1
InChIKeyVSGZFULAXLKOJC-MRXNPFEDSA-N
MW283.36 g/mol
LogP3.56
Rot. Bonds5

About (1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol

(1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol (PubChem CID 95972210) has the molecular formula C16H23F2NO and a molecular weight of 283.36 g/mol. Its IUPAC name is (1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol
PubChem CID95972210
Molecular FormulaC16H23F2NO
Molecular Weight283.36 g/mol
Exact Mass283.17
IUPAC Name(1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol
SMILESO[C@H](CNCC1CCCCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H23F2NO/c17-14-8-7-13(9-15(14)18)16(20)11-19-10-12-5-3-1-2-4-6-12/h7-9,12,16,19-20H,1-6,10-11H2/t16-/m1/s1
InChIKeyVSGZFULAXLKOJC-MRXNPFEDSA-N
XLogP3.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-cyclopentylethylamino)-1-(3,4-difluorophenyl)ethanol
CID 54932887
3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol
CID 66006149
2-(cyclohexylmethylamino)-1-naphthalen-2-ylethanol
CID 60901818
N-(cyclohexylmethyl)-1-(3,4-difluorophenyl)ethanamine
CID 43216007
2-cyclohexylsulfanyl-1-(3,4-difluorophenyl)ethanol
CID 65139790
2-[[(1S)-1-cyclopentylethyl]amino]-1-(3,4-difluorophenyl)ethanol
CID 81396113
1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol
CID 60763044
2-(1-cyclohexylpropylamino)-1-(3,4-difluorophenyl)ethanol
CID 62406830
(S)-cyclohexyl-(3,4-difluorophenyl)methanol
CID 93184621
(R)-cyclohexyl-(3,4-difluorophenyl)methanol
CID 93184618
2-(cyclobutylmethylamino)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 60901206
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol?
The IUPAC name of (1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol (CID 95972210) is (1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol.
What is the SMILES notation for (1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol?
The canonical SMILES for (1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol is O[C@H](CNCC1CCCCCC1)c1ccc(F)c(F)c1.
What is the InChIKey of (1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol?
The InChIKey is VSGZFULAXLKOJC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H23F2NO/c17-14-8-7-13(9-15(14)18)16(20)11-19-10-12-5-3-1-2-4-6-12/h7-9,12,16,19-20H,1-6,10-11H2/t16-/m1/s1.
What are the key properties of (1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol?
(1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol has a molecular weight of 283.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol is sourced from PubChem (CID 95972210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).