azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid

C9H11BrF3NO6 — CID 175115422

IUPACazane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid
SMILESFC(F)(F)c1cccc(Br)c1.N.O=C(O)O.O=C(O)O
InChIInChI=1S/C7H4BrF3.2CH2O3.H3N/c8-6-3-1-2-5(4-6)7(9,10)11;2*2-1(3)4;/h1-4H;2*(H2,2,3,4);1H3
InChIKeyWKTUIOKIQKBWBS-UHFFFAOYSA-N
MW366.09 g/mol
LogP4.07
Rot. Bonds

About azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid

azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid (PubChem CID 175115422) has the molecular formula C9H11BrF3NO6 and a molecular weight of 366.09 g/mol. Its IUPAC name is azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid.

Molecular Properties

Compound Nameazane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid
PubChem CID175115422
Molecular FormulaC9H11BrF3NO6
Molecular Weight366.09 g/mol
Exact Mass364.97
IUPAC Nameazane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid
SMILESFC(F)(F)c1cccc(Br)c1.N.O=C(O)O.O=C(O)O
InChIInChI=1S/C7H4BrF3.2CH2O3.H3N/c8-6-3-1-2-5(4-6)7(9,10)11;2*2-1(3)4;/h1-4H;2*(H2,2,3,4);1H3
InChIKeyWKTUIOKIQKBWBS-UHFFFAOYSA-N
XLogP4.07
TPSA150.06 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.09
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-2,2-difluoroacetic acid
CID 28740330
1-(3-bromophenyl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62787446
1-bromo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
CID 172602830
methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
CID 125050386
2-(3-bromophenyl)propan-2-ylcarbamic acid
CID 68549708
5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid
CID 164513688
3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid
CID 129071634
1-bromo-3-[(3-bromophenyl)-diphenylmethyl]benzene
CID 140824221
1-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 62802958
2-amino-2,3-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 115050963
(2R)-2-(3-bromophenyl)-2-fluoropropan-1-ol
CID 142383072
3-[(4-bromobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791205

Frequently Asked Questions

What is the IUPAC name of azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid?
The IUPAC name of azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid (CID 175115422) is azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid.
What is the SMILES notation for azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid?
The canonical SMILES for azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid is FC(F)(F)c1cccc(Br)c1.N.O=C(O)O.O=C(O)O.
What is the InChIKey of azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid?
The InChIKey is WKTUIOKIQKBWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3.2CH2O3.H3N/c8-6-3-1-2-5(4-6)7(9,10)11;2*2-1(3)4;/h1-4H;2*(H2,2,3,4);1H3.
What are the key properties of azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid?
azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid has a molecular weight of 366.09 g/mol, XLogP of 4.07, 0 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid is sourced from PubChem (CID 175115422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).