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

C14H21ClFN — CID 103041008

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine
SMILESCCC(CNC(C)C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFN/c1-4-11(9-17-10(2)3)7-12-5-6-14(16)13(15)8-12/h5-6,8,10-11,17H,4,7,9H2,1-3H3
InChIKeyPEKHIFCVCIQLND-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.05
Rot. Bonds6

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

2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine (PubChem CID 103041008) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine
PubChem CID103041008
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine
SMILESCCC(CNC(C)C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFN/c1-4-11(9-17-10(2)3)7-12-5-6-14(16)13(15)8-12/h5-6,8,10-11,17H,4,7,9H2,1-3H3
InChIKeyPEKHIFCVCIQLND-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

N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 62537604
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
CID 103040989
2-[(4-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 62529324
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 55082770
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
2-benzyl-N-propan-2-ylbutan-1-amine
CID 62528668
1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine
CID 103039834
2-[(3-chloro-4-fluorophenyl)methyl]pentan-1-ol
CID 103041973
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
CID 62538419
2-[(4-chlorophenyl)methyl]-N-propan-2-ylheptan-1-amine
CID 63520826

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine (CID 103041008) is 2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine is CCC(CNC(C)C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine?
The InChIKey is PEKHIFCVCIQLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-4-11(9-17-10(2)3)7-12-5-6-14(16)13(15)8-12/h5-6,8,10-11,17H,4,7,9H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine?
2-[(3-chloro-4-fluorophenyl)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 2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 103041008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).