(1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

C18H17ClF3N — CID 13408736

IUPAC(1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C18H17ClF3N/c1-23-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-16(19)15(10-11)18(20,21)22/h2-6,8,10,12,17,23H,7,9H2,1H3/t12-,17-/m0/s1
InChIKeyBSEAIIVNBLDSER-SJCJKPOMSA-N
MW339.79 g/mol
LogP5.55
Rot. Bonds2

About (1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

(1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 13408736) has the molecular formula C18H17ClF3N and a molecular weight of 339.79 g/mol. Its IUPAC name is (1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID13408736
Molecular FormulaC18H17ClF3N
Molecular Weight339.79 g/mol
Exact Mass339.10
IUPAC Name(1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C18H17ClF3N/c1-23-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-16(19)15(10-11)18(20,21)22/h2-6,8,10,12,17,23H,7,9H2,1H3/t12-,17-/m0/s1
InChIKeyBSEAIIVNBLDSER-SJCJKPOMSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.79
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Sertraline
CID 68617
Sertraline Hydrochloride
CID 63009
3-Dechloro Sertraline Hydrochloride
CID 13408710
Sertraline, cis-(-)-
CID 54375
Sertraline, trans-(A+-)-
CID 9882979
Sertraline Hydrochloride, trans-(A+-)-
CID 18600608
4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine
CID 5203
Sertraline(1+)
CID 1616961
4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
CID 13408687
Sertraline hydrochloride, cis-(-)-
CID 13408688
[4-(4-Chloro-phenyl)-1,2,3,4-tetrahydro-naphthalen-1-yl]-methyl-amine
CID 13408705
(1S,4S)-4-(4-chlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 13408707

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 13408736) is (1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is CN[C@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of (1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is BSEAIIVNBLDSER-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H17ClF3N/c1-23-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-16(19)15(10-11)18(20,21)22/h2-6,8,10,12,17,23H,7,9H2,1H3/t12-,17-/m0/s1.
What are the key properties of (1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 339.79 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 13408736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).