[3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid

C18H19BrFNO3 — CID 138687742

IUPAC[3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid
SMILESCCN(CCC(Oc1ccccc1Br)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C18H19BrFNO3/c1-2-21(18(22)23)11-10-16(13-6-5-7-14(20)12-13)24-17-9-4-3-8-15(17)19/h3-9,12,16H,2,10-11H2,1H3,(H,22,23)
InChIKeyWTRBFTFCSFXCHX-UHFFFAOYSA-N
MW396.26 g/mol
LogP5.10
Rot. Bonds7

About [3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid

[3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid (PubChem CID 138687742) has the molecular formula C18H19BrFNO3 and a molecular weight of 396.26 g/mol. Its IUPAC name is [3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid
PubChem CID138687742
Molecular FormulaC18H19BrFNO3
Molecular Weight396.26 g/mol
Exact Mass395.05
IUPAC Name[3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid
SMILESCCN(CCC(Oc1ccccc1Br)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C18H19BrFNO3/c1-2-21(18(22)23)11-10-16(13-6-5-7-14(20)12-13)24-17-9-4-3-8-15(17)19/h3-9,12,16H,2,10-11H2,1H3,(H,22,23)
InChIKeyWTRBFTFCSFXCHX-UHFFFAOYSA-N
XLogP5.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.26
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-3-(2-bromophenoxy)-N-methyl-1-propanamine
CID 2184268
3-(4-bromo-3-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 164616245
3-(4-bromo-2-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 164626360
(4-Bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanol
CID 445899
tert-butyl (S)-(3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl)(methyl)carbamate
CID 156599465
Ethyl methyl(3-phenyl-3-(4-(trifluoromethyl)phenoxy)propyl)carbamate
CID 11783855
6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
CID 18434315
methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate
CID 19962484
Ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate
CID 21019911
3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 22489131
3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 23198549
Methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid
CID 23198551

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid?
The IUPAC name of [3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid (CID 138687742) is [3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid.
What is the SMILES notation for [3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid?
The canonical SMILES for [3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid is CCN(CCC(Oc1ccccc1Br)c1cccc(F)c1)C(=O)O.
What is the InChIKey of [3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid?
The InChIKey is WTRBFTFCSFXCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO3/c1-2-21(18(22)23)11-10-16(13-6-5-7-14(20)12-13)24-17-9-4-3-8-15(17)19/h3-9,12,16H,2,10-11H2,1H3,(H,22,23).
What are the key properties of [3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid?
[3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid has a molecular weight of 396.26 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid is sourced from PubChem (CID 138687742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).