4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol

C12H17ClFNO — CID 66090060

IUPAC4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol
SMILESCC(N)C(C)(CCO)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-8(15)12(2,5-6-16)9-3-4-11(14)10(13)7-9/h3-4,7-8,16H,5-6,15H2,1-2H3
InChIKeyQVPTUQYAYCCOGF-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.47
Rot. Bonds4

About 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol

4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol (PubChem CID 66090060) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol.

Molecular Properties

Compound Name4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol
PubChem CID66090060
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol
SMILESCC(N)C(C)(CCO)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-8(15)12(2,5-6-16)9-3-4-11(14)10(13)7-9/h3-4,7-8,16H,5-6,15H2,1-2H3
InChIKeyQVPTUQYAYCCOGF-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol?
The IUPAC name of 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol (CID 66090060) is 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol.
What is the SMILES notation for 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol?
The canonical SMILES for 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol is CC(N)C(C)(CCO)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol?
The InChIKey is QVPTUQYAYCCOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-8(15)12(2,5-6-16)9-3-4-11(14)10(13)7-9/h3-4,7-8,16H,5-6,15H2,1-2H3.
What are the key properties of 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol?
4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol has a molecular weight of 245.72 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylpentan-1-ol is sourced from PubChem (CID 66090060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).