N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline

C17H16ClF2N — CID 103584657

IUPACN-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline
SMILESCc1cc(F)c(NC(c2ccc(Cl)cc2)C2CC2)cc1F
InChIInChI=1S/C17H16ClF2N/c1-10-8-15(20)16(9-14(10)19)21-17(11-2-3-11)12-4-6-13(18)7-5-12/h4-9,11,17,21H,2-3H2,1H3
InChIKeyLBFPIUBAKDCEBQ-UHFFFAOYSA-N
MW307.77 g/mol
LogP5.49
Rot. Bonds4

About N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline

N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline (PubChem CID 103584657) has the molecular formula C17H16ClF2N and a molecular weight of 307.77 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline
PubChem CID103584657
Molecular FormulaC17H16ClF2N
Molecular Weight307.77 g/mol
Exact Mass307.09
IUPAC NameN-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline
SMILESCc1cc(F)c(NC(c2ccc(Cl)cc2)C2CC2)cc1F
InChIInChI=1S/C17H16ClF2N/c1-10-8-15(20)16(9-14(10)19)21-17(11-2-3-11)12-4-6-13(18)7-5-12/h4-9,11,17,21H,2-3H2,1H3
InChIKeyLBFPIUBAKDCEBQ-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.77
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-chlorophenyl)-cyclopropylmethyl]-5-fluoro-2-methylaniline
CID 43764120
5-bromo-N-[(4-chlorophenyl)-cyclopropylmethyl]-2-fluoroaniline
CID 43777577
N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-dimethylaniline
CID 43765901
N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoro-5-methylaniline
CID 43772771
4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline
CID 107609519
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline
CID 63477376
N-[cyclopropyl(phenyl)methyl]-2,4,5-trifluoroaniline
CID 62814505
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline
CID 63453951
N-[(4-chlorophenyl)-cyclopropylmethyl]-3,5-dimethylaniline
CID 43764005
3-chloro-N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methylaniline
CID 43757413
3-chloro-N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoroaniline
CID 43772410
5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-methylaniline
CID 43755230

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline?
The IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline (CID 103584657) is N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline.
What is the SMILES notation for N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline?
The canonical SMILES for N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline is Cc1cc(F)c(NC(c2ccc(Cl)cc2)C2CC2)cc1F.
What is the InChIKey of N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline?
The InChIKey is LBFPIUBAKDCEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N/c1-10-8-15(20)16(9-14(10)19)21-17(11-2-3-11)12-4-6-13(18)7-5-12/h4-9,11,17,21H,2-3H2,1H3.
What are the key properties of N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline?
N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline has a molecular weight of 307.77 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline is sourced from PubChem (CID 103584657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).