3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline

C12H10ClFN2 — CID 28879747

IUPAC3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline
SMILESFc1c(Cl)cccc1NCc1ccncc1
InChIInChI=1S/C12H10ClFN2/c13-10-2-1-3-11(12(10)14)16-8-9-4-6-15-7-5-9/h1-7,16H,8H2
InChIKeySYSTULANKAXOMY-UHFFFAOYSA-N
MW236.68 g/mol
LogP3.49
Rot. Bonds3

About 3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline

3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline (PubChem CID 28879747) has the molecular formula C12H10ClFN2 and a molecular weight of 236.68 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline
PubChem CID28879747
Molecular FormulaC12H10ClFN2
Molecular Weight236.68 g/mol
Exact Mass236.05
IUPAC Name3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline
SMILESFc1c(Cl)cccc1NCc1ccncc1
InChIInChI=1S/C12H10ClFN2/c13-10-2-1-3-11(12(10)14)16-8-9-4-6-15-7-5-9/h1-7,16H,8H2
InChIKeySYSTULANKAXOMY-UHFFFAOYSA-N
XLogP3.49
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-methyl-N-(pyridin-4-ylmethyl)aniline
CID 115904322
3-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-2-fluoroaniline
CID 115523563
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
CID 28879731
3-chloro-2-fluoro-N-(furan-3-ylmethyl)aniline
CID 63204297
3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408927
3-chloro-2-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759616
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-fluoroaniline
CID 81436139
4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029574
3-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoroaniline
CID 14878257
3-chloro-2-fluoro-N-(quinolin-4-ylmethyl)aniline
CID 63867022
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447
N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline
CID 66474796

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline (CID 28879747) is 3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline is Fc1c(Cl)cccc1NCc1ccncc1.
What is the InChIKey of 3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is SYSTULANKAXOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2/c13-10-2-1-3-11(12(10)14)16-8-9-4-6-15-7-5-9/h1-7,16H,8H2.
What are the key properties of 3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline?
3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 236.68 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 28879747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).