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

C14H21ClFN — CID 112655054

IUPAC4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine
SMILESCC(CCNC(C)C)Cc1cccc(F)c1Cl
InChIInChI=1S/C14H21ClFN/c1-10(2)17-8-7-11(3)9-12-5-4-6-13(16)14(12)15/h4-6,10-11,17H,7-9H2,1-3H3
InChIKeyKJWORLJCDHUMLU-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.05
Rot. Bonds6

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

4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine (PubChem CID 112655054) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine
PubChem CID112655054
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine
SMILESCC(CCNC(C)C)Cc1cccc(F)c1Cl
InChIInChI=1S/C14H21ClFN/c1-10(2)17-8-7-11(3)9-12-5-4-6-13(16)14(12)15/h4-6,10-11,17H,7-9H2,1-3H3
InChIKeyKJWORLJCDHUMLU-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-chloro-3-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 112654146
N-[3-(2-chloro-3-fluorophenyl)-2-methylpropyl]cyclobutanamine
CID 114899173
1-(2-chloro-3-fluorophenyl)-N,4-dimethylpentan-2-amine
CID 112653598
N-[3-(2-chloro-3-fluorophenyl)-2-methylpropyl]cyclopropanamine
CID 112654135
1-(2-chloro-3-fluorophenyl)-4-methyl-N-propylpentan-2-amine
CID 112653600
[1-(2-chloro-3-fluorophenyl)-4-methylpentan-2-yl]hydrazine
CID 105198841
1-(2-chloro-3-fluorophenyl)-3-ethoxy-N-ethylbutan-2-amine
CID 112653738
1-(2-chloro-3-fluorophenyl)-3-methoxybutan-2-ol
CID 112653497
N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112651923
4-(2-chloro-3-fluorophenyl)-N-propylbutan-2-amine
CID 112652633
1,2-bis(2-chloro-3-fluorophenyl)-N-ethylethanamine
CID 105032410
3-(2-chloro-3-fluorophenyl)-N,2-dimethyl-1-phenylpropan-1-amine
CID 104845341

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine (CID 112655054) is 4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine is CC(CCNC(C)C)Cc1cccc(F)c1Cl.
What is the InChIKey of 4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine?
The InChIKey is KJWORLJCDHUMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-10(2)17-8-7-11(3)9-12-5-4-6-13(16)14(12)15/h4-6,10-11,17H,7-9H2,1-3H3.
What are the key properties of 4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine?
4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 112655054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).