4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid

C19H21F3N2O2 — CID 18768437

IUPAC4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid
SMILESCC(CCNCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)NC(=O)O
InChIInChI=1S/C19H21F3N2O2/c1-13(24-18(25)26)10-11-23-12-14-2-4-15(5-3-14)16-6-8-17(9-7-16)19(20,21)22/h2-9,13,23-24H,10-12H2,1H3,(H,25,26)
InChIKeyKFEBYBMVCYPHMP-UHFFFAOYSA-N
MW366.38 g/mol
LogP4.51
Rot. Bonds7

About 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid

4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid (PubChem CID 18768437) has the molecular formula C19H21F3N2O2 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid.

Molecular Properties

Compound Name4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid
PubChem CID18768437
Molecular FormulaC19H21F3N2O2
Molecular Weight366.38 g/mol
Exact Mass366.16
IUPAC Name4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid
SMILESCC(CCNCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)NC(=O)O
InChIInChI=1S/C19H21F3N2O2/c1-13(24-18(25)26)10-11-23-12-14-2-4-15(5-3-14)16-6-8-17(9-7-16)19(20,21)22/h2-9,13,23-24H,10-12H2,1H3,(H,25,26)
InChIKeyKFEBYBMVCYPHMP-UHFFFAOYSA-N
XLogP4.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperidin-4-amine
CID 11325506
(E)-N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 15983688
N',N'-dimethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine
CID 21936448
N',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine
CID 44535630
1-benzyl-N-[[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534742
N-(1-benzylpiperidin-4-yl)-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 44534802
N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 44536151
1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536500
1-hexyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536504
N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 15983564
N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15983570
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536490

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid?
The IUPAC name of 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid (CID 18768437) is 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid.
What is the SMILES notation for 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid?
The canonical SMILES for 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid is CC(CCNCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)NC(=O)O.
What is the InChIKey of 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid?
The InChIKey is KFEBYBMVCYPHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2/c1-13(24-18(25)26)10-11-23-12-14-2-4-15(5-3-14)16-6-8-17(9-7-16)19(20,21)22/h2-9,13,23-24H,10-12H2,1H3,(H,25,26).
What are the key properties of 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid?
4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid has a molecular weight of 366.38 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]butan-2-ylcarbamic acid is sourced from PubChem (CID 18768437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).