(4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol

C10H13ClFNO — CID 171220953

IUPAC(4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol
SMILESN[C@@H](CCCO)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H13ClFNO/c11-8-6-7(3-4-9(8)12)10(13)2-1-5-14/h3-4,6,10,14H,1-2,5,13H2/t10-/m0/s1
InChIKeyKCPOIFDWISHGHS-JTQLQIEISA-N
MW217.67 g/mol
LogP2.25
Rot. Bonds4

About (4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol

(4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol (PubChem CID 171220953) has the molecular formula C10H13ClFNO and a molecular weight of 217.67 g/mol. Its IUPAC name is (4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name(4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol
PubChem CID171220953
Molecular FormulaC10H13ClFNO
Molecular Weight217.67 g/mol
Exact Mass217.07
IUPAC Name(4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol
SMILESN[C@@H](CCCO)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H13ClFNO/c11-8-6-7(3-4-9(8)12)10(13)2-1-5-14/h3-4,6,10,14H,1-2,5,13H2/t10-/m0/s1
InChIKeyKCPOIFDWISHGHS-JTQLQIEISA-N
XLogP2.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.67
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(3-chloro-4-fluorophenyl)propan-1-ol
CID 64814499
(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171201385
2-amino-2-(3-chloro-4-fluorophenyl)ethanol
CID 3564183
(1S)-1-(3-chloro-4-fluorophenyl)-3-fluoropropan-1-amine
CID 131492690
1-(3-chloro-4-fluorophenyl)pentane-1,4-diamine
CID 116934362
(4R)-4-amino-4-(3-chloro-4-methylphenyl)butan-1-ol
CID 171204447
5-amino-5-(3,4-difluorophenyl)pentan-1-ol
CID 82367220
3-amino-3-(4-chloro-3-fluorophenyl)propan-1-ol;hydrochloride
CID 170874594
(4S)-4-amino-4-(4-fluoro-3-methoxyphenyl)butan-1-ol
CID 171225472
1-(3-chloro-4-fluorophenyl)-3-propan-2-yloxypropan-1-amine
CID 114993091
(4R)-4-amino-4-(3-bromo-4-chlorophenyl)butan-1-ol;hydrochloride
CID 171203024
(4R)-4-amino-4-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171205896

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol?
The IUPAC name of (4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol (CID 171220953) is (4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol.
What is the SMILES notation for (4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol?
The canonical SMILES for (4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol is N[C@@H](CCCO)c1ccc(F)c(Cl)c1.
What is the InChIKey of (4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol?
The InChIKey is KCPOIFDWISHGHS-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13ClFNO/c11-8-6-7(3-4-9(8)12)10(13)2-1-5-14/h3-4,6,10,14H,1-2,5,13H2/t10-/m0/s1.
What are the key properties of (4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol?
(4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol has a molecular weight of 217.67 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 171220953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).