(1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine

C13H19F3N2 — CID 30115269

IUPAC(1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCCN(CC)[C@H](CN)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H19F3N2/c1-3-18(4-2)12(9-17)10-7-5-6-8-11(10)13(14,15)16/h5-8,12H,3-4,9,17H2,1-2H3/t12-/m1/s1
InChIKeyCIMXURRRDNKBPD-GFCCVEGCSA-N
MW260.30 g/mol
LogP3.05
Rot. Bonds5

About (1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine

(1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 30115269) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID30115269
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC Name(1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCCN(CC)[C@H](CN)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H19F3N2/c1-3-18(4-2)12(9-17)10-7-5-6-8-11(10)13(14,15)16/h5-8,12H,3-4,9,17H2,1-2H3/t12-/m1/s1
InChIKeyCIMXURRRDNKBPD-GFCCVEGCSA-N
XLogP3.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N,N-diethyl-1-(2-methylphenyl)ethane-1,2-diamine
CID 93489617
N-cyclopentyl-N-methyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 43266992
(1S)-2-amino-1-[2-(trifluoromethyl)phenyl]ethanol
CID 40787149
1-[2-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 13034547
2-(aminomethyl)-1-[2-(trifluoromethyl)phenyl]pentan-1-ol
CID 79411718
(2R)-2-propan-2-yloxy-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 95001885
2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine
CID 20848457
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472
N'-[2-amino-1-(2-fluorophenyl)ethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102991464
(1S)-3,3-difluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313078
(1R)-3,3-difluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313711
N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine
CID 114058018

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of (1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 30115269) is (1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for (1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for (1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine is CCN(CC)[C@H](CN)c1ccccc1C(F)(F)F.
What is the InChIKey of (1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is CIMXURRRDNKBPD-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-3-18(4-2)12(9-17)10-7-5-6-8-11(10)13(14,15)16/h5-8,12H,3-4,9,17H2,1-2H3/t12-/m1/s1.
What are the key properties of (1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
(1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 260.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-diethyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 30115269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).