1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine

C11H13F4N3 — CID 62378739

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F4N3/c1-6(2)17-10(16)18-7-3-4-9(12)8(5-7)11(13,14)15/h3-6H,1-2H3,(H3,16,17,18)
InChIKeyBODNNAZYZKCYHB-UHFFFAOYSA-N
MW263.24 g/mol
LogP2.98
Rot. Bonds2

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine

1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine (PubChem CID 62378739) has the molecular formula C11H13F4N3 and a molecular weight of 263.24 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
PubChem CID62378739
Molecular FormulaC11H13F4N3
Molecular Weight263.24 g/mol
Exact Mass263.10
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F4N3/c1-6(2)17-10(16)18-7-3-4-9(12)8(5-7)11(13,14)15/h3-6H,1-2H3,(H3,16,17,18)
InChIKeyBODNNAZYZKCYHB-UHFFFAOYSA-N
XLogP2.98
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
CID 55068877
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
2-methyl-1-[4-methyl-3-(trifluoromethyl)phenyl]guanidine
CID 62381123
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
(2S)-2-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]butanamide
CID 79022999
[4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid
CID 88803293
[4-fluoro-3-(trifluoromethyl)phenyl]hydrazine
CID 2774812
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
2-propan-2-yl-1-(2,3,4-trifluorophenyl)guanidine
CID 62379789
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine
CID 56649500

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine (CID 62378739) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine is CC(C)/N=C(\N)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine?
The InChIKey is BODNNAZYZKCYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N3/c1-6(2)17-10(16)18-7-3-4-9(12)8(5-7)11(13,14)15/h3-6H,1-2H3,(H3,16,17,18).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine has a molecular weight of 263.24 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine is sourced from PubChem (CID 62378739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).