(2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol

C12H17F2NOS — CID 97323095

IUPAC(2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol
SMILESC[C@H](CO)N[C@H](C)c1ccc(SC(F)F)cc1
InChIInChI=1S/C12H17F2NOS/c1-8(7-16)15-9(2)10-3-5-11(6-4-10)17-12(13)14/h3-6,8-9,12,15-16H,7H2,1-2H3/t8-,9-/m1/s1
InChIKeyNCPNPNNHBYPELA-RKDXNWHRSA-N
MW261.34 g/mol
LogP3.03
Rot. Bonds6

About (2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol

(2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol (PubChem CID 97323095) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol
PubChem CID97323095
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name(2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol
SMILESC[C@H](CO)N[C@H](C)c1ccc(SC(F)F)cc1
InChIInChI=1S/C12H17F2NOS/c1-8(7-16)15-9(2)10-3-5-11(6-4-10)17-12(13)14/h3-6,8-9,12,15-16H,7H2,1-2H3/t8-,9-/m1/s1
InChIKeyNCPNPNNHBYPELA-RKDXNWHRSA-N
XLogP3.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]propan-1-ol
CID 93082887
(2S)-2-[[(1R)-1-pyridin-4-ylethyl]amino]propan-1-ol
CID 93082825
2-[1-(3,4,5-trifluorophenyl)ethylamino]propan-1-ol
CID 115724755
4-(difluoromethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 24617681
(2R)-2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]propan-1-ol
CID 93082546
1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine
CID 61034381
(2R)-2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]propan-1-ol
CID 93082510
(2R)-2-[1-(3-chloro-4-fluorophenyl)ethylamino]propan-1-ol
CID 114987014
(2S)-2-[1-(3-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103788936
(2R)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propan-1-ol
CID 114987165
2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol
CID 113247027
(1S)-2-[[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]-1-(furan-2-yl)ethanol
CID 97229548

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol (CID 97323095) is (2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol is C[C@H](CO)N[C@H](C)c1ccc(SC(F)F)cc1.
What is the InChIKey of (2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol?
The InChIKey is NCPNPNNHBYPELA-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-8(7-16)15-9(2)10-3-5-11(6-4-10)17-12(13)14/h3-6,8-9,12,15-16H,7H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol?
(2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol has a molecular weight of 261.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol is sourced from PubChem (CID 97323095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).