2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine

C14H12FN3O — CID 115123777

IUPAC2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine
SMILESCc1nc2cc(Nc3ccc(N)c(F)c3)ccc2o1
InChIInChI=1S/C14H12FN3O/c1-8-17-13-7-10(3-5-14(13)19-8)18-9-2-4-12(16)11(15)6-9/h2-7,18H,16H2,1H3
InChIKeyYRCRKKCPMGYASN-UHFFFAOYSA-N
MW257.27 g/mol
LogP3.60
Rot. Bonds2

About 2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine

2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine (PubChem CID 115123777) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine
PubChem CID115123777
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine
SMILESCc1nc2cc(Nc3ccc(N)c(F)c3)ccc2o1
InChIInChI=1S/C14H12FN3O/c1-8-17-13-7-10(3-5-14(13)19-8)18-9-2-4-12(16)11(15)6-9/h2-7,18H,16H2,1H3
InChIKeyYRCRKKCPMGYASN-UHFFFAOYSA-N
XLogP3.60
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
CID 115124073
4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
CID 115126647
4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
CID 115125331
N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 115201041
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
2-amino-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 62059208
2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884466
4-methyl-2-N-(2-methyl-1,3-benzoxazol-6-yl)benzene-1,2-diamine
CID 115126233
2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115241048
3-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61276265
2-fluoro-6-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]phenol
CID 115951019
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43093225

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine?
The IUPAC name of 2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine (CID 115123777) is 2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine?
The canonical SMILES for 2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine is Cc1nc2cc(Nc3ccc(N)c(F)c3)ccc2o1.
What is the InChIKey of 2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine?
The InChIKey is YRCRKKCPMGYASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c1-8-17-13-7-10(3-5-14(13)19-8)18-9-2-4-12(16)11(15)6-9/h2-7,18H,16H2,1H3.
What are the key properties of 2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine?
2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine has a molecular weight of 257.27 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine is sourced from PubChem (CID 115123777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).