N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline

C14H10BrF4NO — CID 43242984

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
SMILESFc1cc(Br)ccc1CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H10BrF4NO/c15-10-2-1-9(13(16)7-10)8-20-11-3-5-12(6-4-11)21-14(17,18)19/h1-7,20H,8H2
InChIKeyJTUUGZAFKGRZEW-UHFFFAOYSA-N
MW364.14 g/mol
LogP5.10
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline

N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 43242984) has the molecular formula C14H10BrF4NO and a molecular weight of 364.14 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID43242984
Molecular FormulaC14H10BrF4NO
Molecular Weight364.14 g/mol
Exact Mass362.99
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
SMILESFc1cc(Br)ccc1CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H10BrF4NO/c15-10-2-1-9(13(16)7-10)8-20-11-3-5-12(6-4-11)21-14(17,18)19/h1-7,20H,8H2
InChIKeyJTUUGZAFKGRZEW-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.14
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 3727924
N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 28557600
N-[(4-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyridin-3-amine
CID 82812048
2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674384
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55194295
4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 103947759
2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid
CID 11537371
4-[(4-bromo-2-fluorophenyl)methylamino]benzamide
CID 43242985
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline
CID 3424882
N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline
CID 43242983
N-[(4-bromo-2-fluorophenyl)methyl]-4-ethylsulfonylaniline
CID 43234278
N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 63422535

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline (CID 43242984) is N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline is Fc1cc(Br)ccc1CNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is JTUUGZAFKGRZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF4NO/c15-10-2-1-9(13(16)7-10)8-20-11-3-5-12(6-4-11)21-14(17,18)19/h1-7,20H,8H2.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline?
N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 364.14 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 43242984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).