[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid

C20H14F9NO3 — CID 87540724

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid
SMILESCC(c1cc(C(F)(F)F)ccc1C=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C20H14F9NO3/c1-10(16-7-13(18(21,22)23)3-2-12(16)9-31)30(17(32)33)8-11-4-14(19(24,25)26)6-15(5-11)20(27,28)29/h2-7,9-10H,8H2,1H3,(H,32,33)
InChIKeyHCHWBGUOVQIRRS-UHFFFAOYSA-N
MW487.32 g/mol
LogP6.80
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid

[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid (PubChem CID 87540724) has the molecular formula C20H14F9NO3 and a molecular weight of 487.32 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid
PubChem CID87540724
Molecular FormulaC20H14F9NO3
Molecular Weight487.32 g/mol
Exact Mass487.08
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid
SMILESCC(c1cc(C(F)(F)F)ccc1C=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C20H14F9NO3/c1-10(16-7-13(18(21,22)23)3-2-12(16)9-31)30(17(32)33)8-11-4-14(19(24,25)26)6-15(5-11)20(27,28)29/h2-7,9-10H,8H2,1H3,(H,32,33)
InChIKeyHCHWBGUOVQIRRS-UHFFFAOYSA-N
XLogP6.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.32
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid
CID 87786993
[3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87540857
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde
CID 171860851
2-methyl-4-(trifluoromethyl)benzaldehyde
CID 23340632
2-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
CID 174431498
N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 139705820
4-(trifluoromethyl)phthalaldehyde
CID 23496648
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
CID 174431576
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
CID 174469397
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 87787010
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 11678756

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid (CID 87540724) is [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid is CC(c1cc(C(F)(F)F)ccc1C=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The InChIKey is HCHWBGUOVQIRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F9NO3/c1-10(16-7-13(18(21,22)23)3-2-12(16)9-31)30(17(32)33)8-11-4-14(19(24,25)26)6-15(5-11)20(27,28)29/h2-7,9-10H,8H2,1H3,(H,32,33).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid?
[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid has a molecular weight of 487.32 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 87540724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).