[4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine

C16H14F2N4 — CID 82222603

IUPAC[4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine
SMILESNCc1ccc(Cn2nncc2-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H14F2N4/c17-14-6-5-13(7-15(14)18)16-9-20-21-22(16)10-12-3-1-11(8-19)2-4-12/h1-7,9H,8,10,19H2
InChIKeyCDHOUGCKXCNKHN-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.73
Rot. Bonds4

About [4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine

[4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine (PubChem CID 82222603) has the molecular formula C16H14F2N4 and a molecular weight of 300.31 g/mol. Its IUPAC name is [4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine
PubChem CID82222603
Molecular FormulaC16H14F2N4
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name[4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine
SMILESNCc1ccc(Cn2nncc2-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H14F2N4/c17-14-6-5-13(7-15(14)18)16-9-20-21-22(16)10-12-3-1-11(8-19)2-4-12/h1-7,9H,8,10,19H2
InChIKeyCDHOUGCKXCNKHN-UHFFFAOYSA-N
XLogP2.73
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine
CID 94963163
3-[5-(3,4-difluorophenyl)triazol-1-yl]propan-1-amine
CID 82222589
[4-[[5-(3-methoxyphenyl)triazol-1-yl]methyl]phenyl]methanamine
CID 82222321
2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile
CID 82222595
[4-(3,4-difluorophenyl)phenyl]methanamine
CID 61033518
4-[(5-naphthalen-2-yltriazol-1-yl)methyl]aniline
CID 82222156
[4-[[2-[(3,4-difluorophenyl)methyl]imidazol-1-yl]methyl]phenyl]methanamine
CID 82558352
[3-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 82203684
5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943181
2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid
CID 82222559
3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
CID 82221921
1-[(3-methylphenyl)methyl]-5-phenyltriazole
CID 14612081

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine?
The IUPAC name of [4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine (CID 82222603) is [4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine.
What is the SMILES notation for [4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine?
The canonical SMILES for [4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine is NCc1ccc(Cn2nncc2-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of [4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine?
The InChIKey is CDHOUGCKXCNKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4/c17-14-6-5-13(7-15(14)18)16-9-20-21-22(16)10-12-3-1-11(8-19)2-4-12/h1-7,9H,8,10,19H2.
What are the key properties of [4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine?
[4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine has a molecular weight of 300.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine is sourced from PubChem (CID 82222603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).