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

C13H17ClFN — CID 115732538

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
SMILESFc1ccc(CNCCCC2CC2)c(Cl)c1
InChIInChI=1S/C13H17ClFN/c14-13-8-12(15)6-5-11(13)9-16-7-1-2-10-3-4-10/h5-6,8,10,16H,1-4,7,9H2
InChIKeyQZYSYPXTGSYQAC-UHFFFAOYSA-N
MW241.74 g/mol
LogP3.76
Rot. Bonds6

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

N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine (PubChem CID 115732538) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
PubChem CID115732538
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
SMILESFc1ccc(CNCCCC2CC2)c(Cl)c1
InChIInChI=1S/C13H17ClFN/c14-13-8-12(15)6-5-11(13)9-16-7-1-2-10-3-4-10/h5-6,8,10,16H,1-4,7,9H2
InChIKeyQZYSYPXTGSYQAC-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362834
N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine
CID 103792840
N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine
CID 103604958
N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 61040054
1-(2-chloro-4-fluorophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine
CID 113321743
2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 61170307
N-[(2-chloro-4-fluorophenyl)methyl]cyclohexanamine
CID 28565044
N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 60697863
methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate
CID 83321645
N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine
CID 115732355
2-[(3-cyclopropylpropylamino)methyl]-5-methoxyphenol
CID 115639474
N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine
CID 28563338

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine (CID 115732538) is N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine is Fc1ccc(CNCCCC2CC2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine?
The InChIKey is QZYSYPXTGSYQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN/c14-13-8-12(15)6-5-11(13)9-16-7-1-2-10-3-4-10/h5-6,8,10,16H,1-4,7,9H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine?
N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine has a molecular weight of 241.74 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine is sourced from PubChem (CID 115732538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).