N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline

C17H17ClFNO — CID 63453951

IUPACN-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline
SMILESCOc1cc(F)ccc1NC(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C17H17ClFNO/c1-21-16-10-14(19)8-9-15(16)20-17(11-2-3-11)12-4-6-13(18)7-5-12/h4-11,17,20H,2-3H2,1H3
InChIKeyVNKCVJSVFGHUNK-UHFFFAOYSA-N
MW305.78 g/mol
LogP5.05
Rot. Bonds5

About N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline

N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline (PubChem CID 63453951) has the molecular formula C17H17ClFNO and a molecular weight of 305.78 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline
PubChem CID63453951
Molecular FormulaC17H17ClFNO
Molecular Weight305.78 g/mol
Exact Mass305.10
IUPAC NameN-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline
SMILESCOc1cc(F)ccc1NC(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C17H17ClFNO/c1-21-16-10-14(19)8-9-15(16)20-17(11-2-3-11)12-4-6-13(18)7-5-12/h4-11,17,20H,2-3H2,1H3
InChIKeyVNKCVJSVFGHUNK-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.78
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chlorophenyl)-cyclopropylmethyl]-5-fluoro-2-methylaniline
CID 43764120
5-bromo-N-[(4-chlorophenyl)-cyclopropylmethyl]-2-methoxyaniline
CID 63454650
2-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43774044
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline
CID 63477376
N-[1-(4-chlorophenyl)propyl]-4-fluoro-2-methoxyaniline
CID 63455009
N-[1-(4-chlorophenyl)butyl]-4-fluoro-2-methoxyaniline
CID 63454836
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-fluoro-2-methoxyaniline
CID 61221357
N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline
CID 103584657
N-[cyclopropyl-(4-methylphenyl)methyl]-4-fluoro-2-methylaniline
CID 43764890
5-bromo-N-[(4-chlorophenyl)-cyclopropylmethyl]-2-fluoroaniline
CID 43777577
N-(1-cyclopropylpropyl)-4-fluoro-2-methoxyaniline
CID 64918639
N-[cyclopropyl-(4-methylphenyl)methyl]-2-methoxyaniline
CID 43757802

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline?
The IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline (CID 63453951) is N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline.
What is the SMILES notation for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline?
The canonical SMILES for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline is COc1cc(F)ccc1NC(c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline?
The InChIKey is VNKCVJSVFGHUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO/c1-21-16-10-14(19)8-9-15(16)20-17(11-2-3-11)12-4-6-13(18)7-5-12/h4-11,17,20H,2-3H2,1H3.
What are the key properties of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline?
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline has a molecular weight of 305.78 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline is sourced from PubChem (CID 63453951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).