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

C14H21ClFNO — CID 103041943

IUPAC1-(3-chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol
SMILESCC(C)NCCC(C)(O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFNO/c1-10(2)17-7-6-14(3,18)9-11-4-5-13(16)12(15)8-11/h4-5,8,10,17-18H,6-7,9H2,1-3H3
InChIKeyJHWZFWOFRBFQNG-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.16
Rot. Bonds6

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

1-(3-chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol (PubChem CID 103041943) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol
PubChem CID103041943
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol
SMILESCC(C)NCCC(C)(O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFNO/c1-10(2)17-7-6-14(3,18)9-11-4-5-13(16)12(15)8-11/h4-5,8,10,17-18H,6-7,9H2,1-3H3
InChIKeyJHWZFWOFRBFQNG-UHFFFAOYSA-N
XLogP3.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol (CID 103041943) is 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol is CC(C)NCCC(C)(O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol?
The InChIKey is JHWZFWOFRBFQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-10(2)17-7-6-14(3,18)9-11-4-5-13(16)12(15)8-11/h4-5,8,10,17-18H,6-7,9H2,1-3H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol?
1-(3-chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol has a molecular weight of 273.78 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol is sourced from PubChem (CID 103041943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).