4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol

C12H17ClFNO — CID 116861811

IUPAC4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol
SMILESCc1cc(Cl)c(C(C)(N)CCCO)cc1F
InChIInChI=1S/C12H17ClFNO/c1-8-6-10(13)9(7-11(8)14)12(2,15)4-3-5-16/h6-7,16H,3-5,15H2,1-2H3
InChIKeyPISHMVOMJGMLHA-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.73
Rot. Bonds4

About 4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol

4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol (PubChem CID 116861811) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol.

Molecular Properties

Compound Name4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol
PubChem CID116861811
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol
SMILESCc1cc(Cl)c(C(C)(N)CCCO)cc1F
InChIInChI=1S/C12H17ClFNO/c1-8-6-10(13)9(7-11(8)14)12(2,15)4-3-5-16/h6-7,16H,3-5,15H2,1-2H3
InChIKeyPISHMVOMJGMLHA-UHFFFAOYSA-N
XLogP2.73
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Amino-2-(3-chloro-4-methylphenyl)ethan-1-ol
CID 14853286
2-Amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol
CID 46204807
(2R)-2-amino-2-(3,5-dichlorophenyl)propan-1-ol
CID 124518825
2-Amino-2-(3-chlorophenyl)-3,3,3-trifluoropropan-1-ol
CID 57495982
N-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90372755
N-[2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90372757
(R)-N-[2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90372759
(R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90380085
cis-(1R,2R)-2-[(1S)-1-amino-1-(3-chloro-2-fluorophenyl)-2-fluoroethyl]cyclopropan-1-ol
CID 90401192
cis-(1R,2R)-2-[(1S)-1-amino-1-(2-chloro-3-fluorophenyl)-2-fluoroethyl]cyclopropan-1-ol
CID 90401323
(1R,2R)-2-[(1S)-1-amino-1-(2-chlorophenyl)-2,2-difluoroethyl]cyclopropan-1-ol
CID 90401336
2-[(1R)-1-amino-1-(2-chlorophenyl)-2,2-difluoroethyl]cyclopropan-1-ol
CID 90401343

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol?
The IUPAC name of 4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol (CID 116861811) is 4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol.
What is the SMILES notation for 4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol?
The canonical SMILES for 4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol is Cc1cc(Cl)c(C(C)(N)CCCO)cc1F.
What is the InChIKey of 4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol?
The InChIKey is PISHMVOMJGMLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-8-6-10(13)9(7-11(8)14)12(2,15)4-3-5-16/h6-7,16H,3-5,15H2,1-2H3.
What are the key properties of 4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol?
4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol has a molecular weight of 245.72 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol is sourced from PubChem (CID 116861811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).