3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline

C11H10ClFN2 — CID 66408927

IUPAC3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESFc1c(Cl)cccc1NCc1cc[nH]c1
InChIInChI=1S/C11H10ClFN2/c12-9-2-1-3-10(11(9)13)15-7-8-4-5-14-6-8/h1-6,14-15H,7H2
InChIKeyMJMSQHVOKJQQQN-UHFFFAOYSA-N
MW224.67 g/mol
LogP3.42
Rot. Bonds3

About 3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline

3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline (PubChem CID 66408927) has the molecular formula C11H10ClFN2 and a molecular weight of 224.67 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline
PubChem CID66408927
Molecular FormulaC11H10ClFN2
Molecular Weight224.67 g/mol
Exact Mass224.05
IUPAC Name3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESFc1c(Cl)cccc1NCc1cc[nH]c1
InChIInChI=1S/C11H10ClFN2/c12-9-2-1-3-10(11(9)13)15-7-8-4-5-14-6-8/h1-6,14-15H,7H2
InChIKeyMJMSQHVOKJQQQN-UHFFFAOYSA-N
XLogP3.42
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.67
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 28879731
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3-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-2-fluoroaniline
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3-chloro-2-fluoro-N-(1H-indol-6-ylmethyl)aniline
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2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66407239
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-fluoroaniline
CID 81436139
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447
N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline
CID 66474796
3-chloro-2-fluoro-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 28877935
4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029574
6-fluoro-N-(1H-pyrrol-3-ylmethyl)pyridin-2-amine
CID 116519992

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline?
The IUPAC name of 3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline (CID 66408927) is 3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline?
The canonical SMILES for 3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline is Fc1c(Cl)cccc1NCc1cc[nH]c1.
What is the InChIKey of 3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline?
The InChIKey is MJMSQHVOKJQQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2/c12-9-2-1-3-10(11(9)13)15-7-8-4-5-14-6-8/h1-6,14-15H,7H2.
What are the key properties of 3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline?
3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline has a molecular weight of 224.67 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline is sourced from PubChem (CID 66408927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).