3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline

C12H13FN2 — CID 62327524

IUPAC3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline
SMILESCc1ccc(NCc2ccc[nH]2)cc1F
InChIInChI=1S/C12H13FN2/c1-9-4-5-10(7-12(9)13)15-8-11-3-2-6-14-11/h2-7,14-15H,8H2,1H3
InChIKeyKPKKLINLNURBBR-UHFFFAOYSA-N
MW204.25 g/mol
LogP3.07
Rot. Bonds3

About 3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline

3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline (PubChem CID 62327524) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline
PubChem CID62327524
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline
SMILESCc1ccc(NCc2ccc[nH]2)cc1F
InChIInChI=1S/C12H13FN2/c1-9-4-5-10(7-12(9)13)15-8-11-3-2-6-14-11/h2-7,14-15H,8H2,1H3
InChIKeyKPKKLINLNURBBR-UHFFFAOYSA-N
XLogP3.07
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2,6-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 78997610
3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62327345
3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 55060265
N-[(3,4-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 43764440
tert-butyl N-[2-fluoro-5-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
CID 107240582
N-[4-methyl-3-(1H-pyrrol-2-ylmethylamino)phenyl]acetamide
CID 55060453
4-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645330
2,3-difluoro-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62339580
3-(methoxymethyl)-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62328403
3-[(dimethylamino)methyl]-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62329226
N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine
CID 107444586
3-fluoro-N-(2-fluorobutyl)-4-methylaniline
CID 130662936

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline?
The IUPAC name of 3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline (CID 62327524) is 3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline.
What is the SMILES notation for 3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline?
The canonical SMILES for 3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline is Cc1ccc(NCc2ccc[nH]2)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline?
The InChIKey is KPKKLINLNURBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c1-9-4-5-10(7-12(9)13)15-8-11-3-2-6-14-11/h2-7,14-15H,8H2,1H3.
What are the key properties of 3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline?
3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline has a molecular weight of 204.25 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline is sourced from PubChem (CID 62327524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).