3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine

C14H21ClFN — CID 103040987

IUPAC3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
SMILESCC(C)CNCC(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFN/c1-10(2)8-17-9-11(3)6-12-4-5-14(16)13(15)7-12/h4-5,7,10-11,17H,6,8-9H2,1-3H3
InChIKeyBBQQPGIDGZZXAX-UHFFFAOYSA-N
MW257.78 g/mol
LogP3.90
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine

3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine (PubChem CID 103040987) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
PubChem CID103040987
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
SMILESCC(C)CNCC(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFN/c1-10(2)8-17-9-11(3)6-12-4-5-14(16)13(15)7-12/h4-5,7,10-11,17H,6,8-9H2,1-3H3
InChIKeyBBQQPGIDGZZXAX-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine (CID 103040987) is 3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine is CC(C)CNCC(C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine?
The InChIKey is BBQQPGIDGZZXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-10(2)8-17-9-11(3)6-12-4-5-14(16)13(15)7-12/h4-5,7,10-11,17H,6,8-9H2,1-3H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine?
3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine is sourced from PubChem (CID 103040987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).