azepan-2-yl-(3-chloro-4-fluorophenyl)methanol

C13H17ClFNO — CID 81155319

IUPACazepan-2-yl-(3-chloro-4-fluorophenyl)methanol
SMILESOC(c1ccc(F)c(Cl)c1)C1CCCCCN1
InChIInChI=1S/C13H17ClFNO/c14-10-8-9(5-6-11(10)15)13(17)12-4-2-1-3-7-16-12/h5-6,8,12-13,16-17H,1-4,7H2
InChIKeyNMLFWRICWJEJQH-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.04
Rot. Bonds2

About azepan-2-yl-(3-chloro-4-fluorophenyl)methanol

azepan-2-yl-(3-chloro-4-fluorophenyl)methanol (PubChem CID 81155319) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is azepan-2-yl-(3-chloro-4-fluorophenyl)methanol.

Molecular Properties

Compound Nameazepan-2-yl-(3-chloro-4-fluorophenyl)methanol
PubChem CID81155319
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Nameazepan-2-yl-(3-chloro-4-fluorophenyl)methanol
SMILESOC(c1ccc(F)c(Cl)c1)C1CCCCCN1
InChIInChI=1S/C13H17ClFNO/c14-10-8-9(5-6-11(10)15)13(17)12-4-2-1-3-7-16-12/h5-6,8,12-13,16-17H,1-4,7H2
InChIKeyNMLFWRICWJEJQH-UHFFFAOYSA-N
XLogP3.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-(3,4-difluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 93183518
(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methanol
CID 91365937
(S)-(4-amino-3,5-dichlorophenyl)-[(2R)-piperidin-2-yl]methanol
CID 23658593
1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 116950939
(2-chloro-4,5-difluorophenyl)-piperidin-2-ylmethanol
CID 107476748
azepan-2-yl-(2-bromo-5-chlorophenyl)methanol
CID 66157676
3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
CID 142419572
piperidin-2-yl-[3-(trifluoromethyl)phenyl]methanol
CID 23467209
2-(3,4-dichlorophenyl)-2-piperidin-2-ylethanol
CID 73309636
(3-chloro-4-fluorophenyl)-cyclohexylmethanamine
CID 63093302
3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol
CID 158994486
ethane;(3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 142546484

Frequently Asked Questions

What is the IUPAC name of azepan-2-yl-(3-chloro-4-fluorophenyl)methanol?
The IUPAC name of azepan-2-yl-(3-chloro-4-fluorophenyl)methanol (CID 81155319) is azepan-2-yl-(3-chloro-4-fluorophenyl)methanol.
What is the SMILES notation for azepan-2-yl-(3-chloro-4-fluorophenyl)methanol?
The canonical SMILES for azepan-2-yl-(3-chloro-4-fluorophenyl)methanol is OC(c1ccc(F)c(Cl)c1)C1CCCCCN1.
What is the InChIKey of azepan-2-yl-(3-chloro-4-fluorophenyl)methanol?
The InChIKey is NMLFWRICWJEJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c14-10-8-9(5-6-11(10)15)13(17)12-4-2-1-3-7-16-12/h5-6,8,12-13,16-17H,1-4,7H2.
What are the key properties of azepan-2-yl-(3-chloro-4-fluorophenyl)methanol?
azepan-2-yl-(3-chloro-4-fluorophenyl)methanol has a molecular weight of 257.74 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-yl-(3-chloro-4-fluorophenyl)methanol is sourced from PubChem (CID 81155319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).