N-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine

C14H13FN4 — CID 71845501

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine
SMILESCc1cc(CNc2ccc3n[nH]nc3c2)ccc1F
InChIInChI=1S/C14H13FN4/c1-9-6-10(2-4-12(9)15)8-16-11-3-5-13-14(7-11)18-19-17-13/h2-7,16H,8H2,1H3,(H,17,18,19)
InChIKeyLEROCMPVCGGBDF-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.02
Rot. Bonds3

About N-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine

N-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine (PubChem CID 71845501) has the molecular formula C14H13FN4 and a molecular weight of 256.28 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine
PubChem CID71845501
Molecular FormulaC14H13FN4
Molecular Weight256.28 g/mol
Exact Mass256.11
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine
SMILESCc1cc(CNc2ccc3n[nH]nc3c2)ccc1F
InChIInChI=1S/C14H13FN4/c1-9-6-10(2-4-12(9)15)8-16-11-3-5-13-14(7-11)18-19-17-13/h2-7,16H,8H2,1H3,(H,17,18,19)
InChIKeyLEROCMPVCGGBDF-UHFFFAOYSA-N
XLogP3.02
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 62121977
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
N-[(4-fluoro-3-methylphenyl)methyl]-3,5-dimethylaniline
CID 55040391
4-fluoro-N-[(4-iodophenyl)methyl]-3-methylaniline
CID 65479215
4-fluoro-N-(1H-indol-5-ylmethyl)-3-methylaniline
CID 102910801
N-[(3,4-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 43764440
4-fluoro-3-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050571
4-N,4-N-diethyl-1-N-[(4-fluoro-3-methylphenyl)methyl]benzene-1,4-diamine
CID 62120225
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
N-[(4-fluoro-3-methylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 62121809
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-3-methoxyaniline
CID 62120757
3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline
CID 105378667

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine (CID 71845501) is N-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine is Cc1cc(CNc2ccc3n[nH]nc3c2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine?
The InChIKey is LEROCMPVCGGBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4/c1-9-6-10(2-4-12(9)15)8-16-11-3-5-13-14(7-11)18-19-17-13/h2-7,16H,8H2,1H3,(H,17,18,19).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine?
N-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine has a molecular weight of 256.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-2H-benzotriazol-5-amine is sourced from PubChem (CID 71845501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).