1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol

C13H19ClFNO — CID 114861726

IUPAC1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(C)(O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H19ClFNO/c1-9(2)16-8-13(3,17)7-10-4-5-11(14)6-12(10)15/h4-6,9,16-17H,7-8H2,1-3H3
InChIKeyIKHGTGSXCXWPKK-UHFFFAOYSA-N
MW259.75 g/mol
LogP2.77
Rot. Bonds5

About 1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol

1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol (PubChem CID 114861726) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
PubChem CID114861726
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(C)(O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H19ClFNO/c1-9(2)16-8-13(3,17)7-10-4-5-11(14)6-12(10)15/h4-6,9,16-17H,7-8H2,1-3H3
InChIKeyIKHGTGSXCXWPKK-UHFFFAOYSA-N
XLogP2.77
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 114858536
1-(4-chloro-2-fluorophenyl)-2,5-dimethylhexan-2-ol
CID 114280035
1-(4-chloro-2-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 114861733
1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol
CID 114852559
3-(4-bromo-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 62726356
5-(4-chloro-2-fluorophenyl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 114860071
4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene
CID 114862097
4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 103051801
4-chloro-1-(2-ethyl-2-methylbutyl)-2-fluorobenzene
CID 70931596
1-(2,4-dichlorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 66039611
3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 114850573
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
CID 114859428

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol (CID 114861726) is 1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(C)(O)Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is IKHGTGSXCXWPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-9(2)16-8-13(3,17)7-10-4-5-11(14)6-12(10)15/h4-6,9,16-17H,7-8H2,1-3H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol?
1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 259.75 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 114861726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).