(1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol

C15H14ClF3N2O — CID 97020715

IUPAC(1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol
SMILESC[C@H](O)c1ccc(CNc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C15H14ClF3N2O/c1-9(22)11-4-2-10(3-5-11)7-20-14-13(16)6-12(8-21-14)15(17,18)19/h2-6,8-9,22H,7H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyBDIXDKRWWBOYQU-VIFPVBQESA-N
MW330.74 g/mol
LogP4.42
Rot. Bonds4

About (1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol

(1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol (PubChem CID 97020715) has the molecular formula C15H14ClF3N2O and a molecular weight of 330.74 g/mol. Its IUPAC name is (1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol
PubChem CID97020715
Molecular FormulaC15H14ClF3N2O
Molecular Weight330.74 g/mol
Exact Mass330.07
IUPAC Name(1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol
SMILESC[C@H](O)c1ccc(CNc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C15H14ClF3N2O/c1-9(22)11-4-2-10(3-5-11)7-20-14-13(16)6-12(8-21-14)15(17,18)19/h2-6,8-9,22H,7H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyBDIXDKRWWBOYQU-VIFPVBQESA-N
XLogP4.42
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol?
The IUPAC name of (1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol (CID 97020715) is (1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol is C[C@H](O)c1ccc(CNc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of (1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol?
The InChIKey is BDIXDKRWWBOYQU-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14ClF3N2O/c1-9(22)11-4-2-10(3-5-11)7-20-14-13(16)6-12(8-21-14)15(17,18)19/h2-6,8-9,22H,7H2,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of (1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol?
(1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol has a molecular weight of 330.74 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol is sourced from PubChem (CID 97020715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).