3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline

C17H17ClFN — CID 43757451

IUPAC3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NC(c2ccc(F)cc2)C2CC2)cc1Cl
InChIInChI=1S/C17H17ClFN/c1-11-2-9-15(10-16(11)18)20-17(12-3-4-12)13-5-7-14(19)8-6-13/h2,5-10,12,17,20H,3-4H2,1H3
InChIKeyGPATZQACCFNUJB-UHFFFAOYSA-N
MW289.78 g/mol
LogP5.35
Rot. Bonds4

About 3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline

3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline (PubChem CID 43757451) has the molecular formula C17H17ClFN and a molecular weight of 289.78 g/mol. Its IUPAC name is 3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline
PubChem CID43757451
Molecular FormulaC17H17ClFN
Molecular Weight289.78 g/mol
Exact Mass289.10
IUPAC Name3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NC(c2ccc(F)cc2)C2CC2)cc1Cl
InChIInChI=1S/C17H17ClFN/c1-11-2-9-15(10-16(11)18)20-17(12-3-4-12)13-5-7-14(19)8-6-13/h2,5-10,12,17,20H,3-4H2,1H3
InChIKeyGPATZQACCFNUJB-UHFFFAOYSA-N
XLogP5.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.78
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methylaniline
CID 43757413
N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43763011
3-chloro-N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoroaniline
CID 43772410
N-[cyclopropyl-(4-fluorophenyl)methyl]-4-propan-2-ylaniline
CID 43760606
N-[(4-chlorophenyl)-cyclopropylmethyl]-5-fluoro-2-methylaniline
CID 43764120
2-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-5-methylaniline
CID 107630861
4-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2-fluorophenol
CID 64794069
3-chloro-N-[1-(4-fluorophenyl)propyl]-4-methylaniline
CID 43104292
2-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43774044
3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline
CID 107572890
4-bromo-N-[cyclopropyl-(4-fluorophenyl)methyl]-2,6-dimethylaniline
CID 63449370
4-fluoro-N-[(4-fluorophenyl)-piperidin-4-ylmethyl]aniline
CID 19771957

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline (CID 43757451) is 3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline is Cc1ccc(NC(c2ccc(F)cc2)C2CC2)cc1Cl.
What is the InChIKey of 3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline?
The InChIKey is GPATZQACCFNUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN/c1-11-2-9-15(10-16(11)18)20-17(12-3-4-12)13-5-7-14(19)8-6-13/h2,5-10,12,17,20H,3-4H2,1H3.
What are the key properties of 3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline?
3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline has a molecular weight of 289.78 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 43757451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).